CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199311_m4_p7 (2542270)

Formula C₃₂H₆₀N₆O₃

MW 576.86

InChIKey YRMTYAQMZRKROH-DKPZJNHKNA-R

Entry_Date 2023-10-01

Net_Charge 4

Number_Atoms 101

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 103

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.87

logP 0.6345

PSA 155.93

MR 171.263

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 609.14269

PM7_Total_Energy_ev -6711.39437

PM7_Electronic_Energy_ev -74232.02829

PM7_Dipole_Debye 29.18503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.206

PM7_LUMO_Energy_ev -8.312

PM7_COSMO_Area_square_ang 625.73

PM7_COSMO_Volue_cubic_ang 772.51

PM7_Electron_Affinity_ev 8.312

PM7_Ionization_Energy_ev 16.206

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -12.259

PM7_Electronigativity_ev 12.259

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 19.03763377248543

OPENEYE_Name 3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(4-azaniumylbutylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(4-azaniumylbutyl)ammonium

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCC[NH3+])C)C)OC(=O)NCCC[NH2+]CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCC[NH2+]CCCC[NH3+]

InChI 1/C32H56N6O3/c1-31-14-7-15-32(2,29(39)37-22-8-20-35-18-5-3-16-33)28(31)13-11-25-10-12-26(24-27(25)31)41-30(40)38-23-9-21-36-19-6-4-17-34/h10,12,24,28,35-36H,3-9,11,13-23,33-34H2,1-2H3,(H,37,39)(H,38,40)/p+4/fC32H60N6O3/h33-38H/q+4

InChI_3D 1S/C32H56N6O3/c1-31-14-7-15-32(2,29(39)37-22-8-20-35-18-5-3-16-33)28(31)13-11-25-10-12-26(24-27(25)31)41-30(40)38-23-9-21-36-19-6-4-17-34/h10,12,24,28,35-36H,3-9,11,13-23,33-34H2,1-2H3,(H,37,39)(H,38,40)/p+4/t28-,31-,32+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,11,23,24,1,9,2,10,12,13,25,26,27,28,31,32,29,30,3,4,6,5,14,7,8,15,16,33,34,37,38,35,36,39,40,41/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;;s19;s20;;;s19;s20;s21;s22;s23;s24;s23;s24;s25;s26;s7s29;s8s30;s27s31;s28s32;d7;d8;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s33;s34;s37;s38;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;12.9439,4.8105,0;4.5662,-5.4626,0;12.0034,4.4707,0;3.6969,-5.9569,0;8.2413,3.1118,0;.9697,-5.207,0;13.8844,5.1502,0;5.4355,-4.9683,0;11.0629,4.131,0;2.8277,-6.4512,0;7.3008,2.7721,0;.4754,-4.3377,0;9.1818,3.4515,0;1.4641,-6.0763,0;14.8249,5.4899,0;6.3048,-4.474,0;6.3603,2.4323,0;-.0189,-3.4684,0;10.1223,3.7913,0;1.9584,-6.9456,0;6.9487,.8033,0;1.4867,-2.6123,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;12.774,5.2807,0;13.1138,4.3402,0;4.3191,-5.028,0;4.8134,-5.8972,0;12.1733,4.0005,0;11.8335,4.941,0;3.9441,-6.3916,0;3.4498,-5.5223,0;8.0714,3.582,0;8.4112,2.6415,0;1.4044,-4.9598,0;.5351,-5.4542,0;14.0543,4.6799,0;13.7146,5.6205,0;5.1883,-4.5336,0;5.6827,-5.4029,0;11.2327,3.6607,0;10.893,4.6013,0;3.0748,-6.8859,0;2.5805,-6.0166,0;7.4706,2.3018,0;7.1309,3.2423,0;.0408,-4.5849,0;.9101,-4.0906,0;9.012,3.9218,0;9.3517,2.9813,0;1.8987,-5.8291,0;1.0294,-6.3234,0;14.9948,5.0197,0;14.6551,5.9602,0;6.0576,-4.0393,0;6.5519,-4.9086,0;5.978,2.7546,0;-.5189,-3.4652,0;10.2922,3.321,0;1.5237,-7.1927,0;15.2952,5.6598,0;6.7394,-4.2268,0;9.9525,4.2615,0;2.2055,-7.3802,0;

Duplicates CHEMBL5199311_m4_p7;CHEMBL5222524_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199311_m4_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199311_m4_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199311_m4_p7.sdf

Formula	C₃₂H₆₀N₆O₃
MW	576.86
InChIKey	YRMTYAQMZRKROH-DKPZJNHKNA-R
Entry_Date	2023-10-01
Net_Charge	4
Number_Atoms	101
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	103
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.87
logP	0.6345
PSA	155.93
MR	171.263
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	609.14269
PM7_Total_Energy_ev	-6711.39437
PM7_Electronic_Energy_ev	-74232.02829
PM7_Dipole_Debye	29.18503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.206
PM7_LUMO_Energy_ev	-8.312
PM7_COSMO_Area_square_ang	625.73
PM7_COSMO_Volue_cubic_ang	772.51
PM7_Electron_Affinity_ev	8.312
PM7_Ionization_Energy_ev	16.206
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-12.259
PM7_Electronigativity_ev	12.259
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	19.03763377248543
OPENEYE_Name	3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(4-azaniumylbutylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(4-azaniumylbutyl)ammonium
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCC[NH3+])C)C)OC(=O)NCCC[NH2+]CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCC[NH2+]CCCC[NH3+]
InChI	1/C32H56N6O3/c1-31-14-7-15-32(2,29(39)37-22-8-20-35-18-5-3-16-33)28(31)13-11-25-10-12-26(24-27(25)31)41-30(40)38-23-9-21-36-19-6-4-17-34/h10,12,24,28,35-36H,3-9,11,13-23,33-34H2,1-2H3,(H,37,39)(H,38,40)/p+4/fC32H60N6O3/h33-38H/q+4
InChI_3D	1S/C32H56N6O3/c1-31-14-7-15-32(2,29(39)37-22-8-20-35-18-5-3-16-33)28(31)13-11-25-10-12-26(24-27(25)31)41-30(40)38-23-9-21-36-19-6-4-17-34/h10,12,24,28,35-36H,3-9,11,13-23,33-34H2,1-2H3,(H,37,39)(H,38,40)/p+4/t28-,31-,32+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,11,23,24,1,9,2,10,12,13,25,26,27,28,31,32,29,30,3,4,6,5,14,7,8,15,16,33,34,37,38,35,36,39,40,41/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;;s19;s20;;;s19;s20;s21;s22;s23;s24;s23;s24;s25;s26;s7s29;s8s30;s27s31;s28s32;d7;d8;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s33;s34;s37;s38;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;12.9439,4.8105,0;4.5662,-5.4626,0;12.0034,4.4707,0;3.6969,-5.9569,0;8.2413,3.1118,0;.9697,-5.207,0;13.8844,5.1502,0;5.4355,-4.9683,0;11.0629,4.131,0;2.8277,-6.4512,0;7.3008,2.7721,0;.4754,-4.3377,0;9.1818,3.4515,0;1.4641,-6.0763,0;14.8249,5.4899,0;6.3048,-4.474,0;6.3603,2.4323,0;-.0189,-3.4684,0;10.1223,3.7913,0;1.9584,-6.9456,0;6.9487,.8033,0;1.4867,-2.6123,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;12.774,5.2807,0;13.1138,4.3402,0;4.3191,-5.028,0;4.8134,-5.8972,0;12.1733,4.0005,0;11.8335,4.941,0;3.9441,-6.3916,0;3.4498,-5.5223,0;8.0714,3.582,0;8.4112,2.6415,0;1.4044,-4.9598,0;.5351,-5.4542,0;14.0543,4.6799,0;13.7146,5.6205,0;5.1883,-4.5336,0;5.6827,-5.4029,0;11.2327,3.6607,0;10.893,4.6013,0;3.0748,-6.8859,0;2.5805,-6.0166,0;7.4706,2.3018,0;7.1309,3.2423,0;.0408,-4.5849,0;.9101,-4.0906,0;9.012,3.9218,0;9.3517,2.9813,0;1.8987,-5.8291,0;1.0294,-6.3234,0;14.9948,5.0197,0;14.6551,5.9602,0;6.0576,-4.0393,0;6.5519,-4.9086,0;5.978,2.7546,0;-.5189,-3.4652,0;10.2922,3.321,0;1.5237,-7.1927,0;15.2952,5.6598,0;6.7394,-4.2268,0;9.9525,4.2615,0;2.2055,-7.3802,0;
Duplicates	CHEMBL5199311_m4_p7;CHEMBL5222524_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199311_m4_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199311_m4_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199311_m4_p7.sdf