CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194601_m1_p7 (2537221)

Formula C₂₉H₄₈N₃O₄

MW 502.72

InChIKey WEFWQODDYPJISA-ZELUQAHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.06

logP 3.7968

PSA 119.88

MR 147.588

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.62497

PM7_Total_Energy_ev -5944.49143

PM7_Electronic_Energy_ev -67320.13143

PM7_Dipole_Debye 21.60105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev -2.874

PM7_COSMO_Area_square_ang 458.86

PM7_COSMO_Volue_cubic_ang 669.44

PM7_Electron_Affinity_ev 2.874

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -6.491

PM7_Electronigativity_ev 6.491

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 5.824313104782969

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(8-azaniumyloctylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate

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

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

InChI 1/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/p+1/fC29H48N3O4/h30-32H/q+1

InChI_3D 1S/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/p+2/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,11,25,1,9,2,10,12,13,26,27,29,28,3,4,6,5,14,7,8,15,16,30,32,31,33,35,34,36/E:(33,34)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;;s23;s24;s25;s25;s26;s8s28;s27s29;d7;d8;s7;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;s32;s30;s32;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;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;-8.5261,-4.5467,0;-8.5196,-3.5468,0;-8.5327,-5.5467,0;-8.513,-2.5468,0;-8.5392,-6.5467,0;-7.5131,-2.5533,0;-3.5132,-2.5795,0;-8.5458,-7.5467,0;-6.5131,-2.5599,0;-2.5132,-2.5861,0;-4.5131,-2.573,0;-8.5523,-8.5467,0;-1.5132,-2.5926,0;-5.5131,-2.5664,0;6.9487,.8033,0;-1.5019,-.8606,0;6.3603,2.4323,0;-.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;-9.0261,-4.5435,0;-8.0262,-4.55,0;-8.0196,-3.55,0;-9.0196,-3.5435,0;-9.0327,-5.5435,0;-8.0327,-5.55,0;-9.013,-2.5435,0;-8.5098,-2.0468,0;-9.0392,-6.5434,0;-8.0392,-6.55,0;-7.5163,-3.0533,0;-7.5098,-2.0533,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;-9.0458,-7.5434,0;-8.0458,-7.55,0;-6.5164,-3.0599,0;-6.5098,-2.0599,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;-4.5099,-2.073,0;-4.5164,-3.073,0;-9.0523,-8.5434,0;-8.0523,-8.5499,0;-1.266,-3.0273,0;-5.5164,-3.0664,0;-8.5556,-9.0467,0;-5.5098,-2.0664,0;

Duplicates CHEMBL5194601_m1_p7;CHEMBL5222429_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p7.sdf

Formula	C₂₉H₄₈N₃O₄
MW	502.72
InChIKey	WEFWQODDYPJISA-ZELUQAHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.06
logP	3.7968
PSA	119.88
MR	147.588
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.62497
PM7_Total_Energy_ev	-5944.49143
PM7_Electronic_Energy_ev	-67320.13143
PM7_Dipole_Debye	21.60105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	-2.874
PM7_COSMO_Area_square_ang	458.86
PM7_COSMO_Volue_cubic_ang	669.44
PM7_Electron_Affinity_ev	2.874
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-6.491
PM7_Electronigativity_ev	6.491
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	5.824313104782969
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(8-azaniumyloctylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)[O-])C)C)OC(=O)NCCC[NH2+]CCCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/p+1/fC29H48N3O4/h30-32H/q+1
InChI_3D	1S/C29H47N3O4/c1-28-15-9-16-29(2,26(33)34)25(28)14-12-22-11-13-23(21-24(22)28)36-27(35)32-20-10-19-31-18-8-6-4-3-5-7-17-30/h11,13,21,25,31H,3-10,12,14-20,30H2,1-2H3,(H,32,35)(H,33,34)/p+2/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,11,25,1,9,2,10,12,13,26,27,29,28,3,4,6,5,14,7,8,15,16,30,32,31,33,35,34,36/E:(33,34)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;;s23;s24;s25;s25;s26;s8s28;s27s29;d7;d8;s7;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;s32;s30;s32;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;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;-8.5261,-4.5467,0;-8.5196,-3.5468,0;-8.5327,-5.5467,0;-8.513,-2.5468,0;-8.5392,-6.5467,0;-7.5131,-2.5533,0;-3.5132,-2.5795,0;-8.5458,-7.5467,0;-6.5131,-2.5599,0;-2.5132,-2.5861,0;-4.5131,-2.573,0;-8.5523,-8.5467,0;-1.5132,-2.5926,0;-5.5131,-2.5664,0;6.9487,.8033,0;-1.5019,-.8606,0;6.3603,2.4323,0;-.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;-9.0261,-4.5435,0;-8.0262,-4.55,0;-8.0196,-3.55,0;-9.0196,-3.5435,0;-9.0327,-5.5435,0;-8.0327,-5.55,0;-9.013,-2.5435,0;-8.5098,-2.0468,0;-9.0392,-6.5434,0;-8.0392,-6.55,0;-7.5163,-3.0533,0;-7.5098,-2.0533,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;-9.0458,-7.5434,0;-8.0458,-7.55,0;-6.5164,-3.0599,0;-6.5098,-2.0599,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;-4.5099,-2.073,0;-4.5164,-3.073,0;-9.0523,-8.5434,0;-8.0523,-8.5499,0;-1.266,-3.0273,0;-5.5164,-3.0664,0;-8.5556,-9.0467,0;-5.5098,-2.0664,0;
Duplicates	CHEMBL5194601_m1_p7;CHEMBL5222429_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194601_m1_p7.sdf