CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188706_m1_p0 (2530700)

Formula C₃₂H₅₅N₃O₂

MW 513.81

InChIKey BAVCGTSVKXITIB-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 19

Unbranched_Chain 18

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.18

logP 7.8402

PSA 87.38

MR 157.671

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.41957

PM7_Total_Energy_ev -5824.44536

PM7_Electronic_Energy_ev -66407.07184

PM7_Dipole_Debye 4.82402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 530.3

PM7_COSMO_Volue_cubic_ang 722.05

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.0928444444444443

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-~{N}-[3-(12-aminododecylamino)propyl]-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxamide

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCCCCCCCN)C)C)O

Canonical_SMILES NCCCCCCCCCCCCNCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C

InChI 1/C32H55N3O2/c1-31-19-13-20-32(2,29(31)18-16-26-15-17-27(36)25-28(26)31)30(37)35-24-14-23-34-22-12-10-8-6-4-3-5-7-9-11-21-33/h15,17,25,29,34,36H,3-14,16,18-24,33H2,1-2H3,(H,35,37)/f/h35H

InChI_3D 1S/C32H55N3O2/c1-31-19-13-20-32(2,29(31)18-16-26-15-17-27(36)25-28(26)31)30(37)35-24-14-23-34-22-12-10-8-6-4-3-5-7-9-11-21-33/h15,17,25,29,34,36H,3-14,16,18-24,33H2,1-2H3,(H,35,37)/t29-,31-,32+/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,21,22,23,24,25,26,27,10,28,1,8,2,9,11,12,29,30,32,31,3,4,6,5,13,7,14,15,33,35,34,37,36/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;;s18;s18;s19;s20;s21;s22;s23;s24;s25;;s26;s27;s28;s28;s29;s7s31;s30s32;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;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;s35;s37;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;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;15.4737,-.7213,0;14.7092,-.0766,0;16.2382,-1.3659,0;13.9447,.568,0;17.0027,-2.0106,0;13.1803,1.2127,0;17.7671,-2.6552,0;12.4158,1.8573,0;18.5316,-3.2999,0;11.6513,2.502,0;8.2413,3.1118,0;19.2961,-3.9445,0;10.8868,3.1466,0;7.3008,2.7721,0;9.1818,3.4515,0;20.0606,-4.5892,0;6.3603,2.4323,0;10.1223,3.7913,0;6.9487,.8033,0;-.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;15.1514,-1.1035,0;15.796,-.339,0;14.3869,-.4589,0;15.0315,.3056,0;15.9159,-1.7482,0;16.5605,-.9837,0;13.6224,.1858,0;14.2671,.9503,0;16.6803,-2.3928,0;17.325,-1.6283,0;12.8579,.8304,0;13.5026,1.5949,0;17.4448,-3.0375,0;18.0895,-2.273,0;12.0935,1.4751,0;12.7381,2.2396,0;18.2093,-3.6821,0;18.8539,-2.9176,0;11.329,2.1197,0;11.9736,2.8842,0;8.0714,3.582,0;8.4112,2.6415,0;18.9738,-4.3268,0;19.6184,-3.5623,0;10.5645,2.7644,0;11.2091,3.5288,0;7.4706,2.3018,0;7.1309,3.2423,0;9.012,3.9218,0;9.3517,2.9813,0;19.9726,-5.0814,0;20.5308,-4.4193,0;5.978,2.7546,0;10.2104,4.2834,0;.2396,-2.1711,0;

Duplicates CHEMBL5188706_m1_p0;CHEMBL5221791_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188706_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188706_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188706_m1_p0.sdf

Formula	C₃₂H₅₅N₃O₂
MW	513.81
InChIKey	BAVCGTSVKXITIB-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	19
Unbranched_Chain	18
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.18
logP	7.8402
PSA	87.38
MR	157.671
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.41957
PM7_Total_Energy_ev	-5824.44536
PM7_Electronic_Energy_ev	-66407.07184
PM7_Dipole_Debye	4.82402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	530.3
PM7_COSMO_Volue_cubic_ang	722.05
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.0928444444444443
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-~{N}-[3-(12-aminododecylamino)propyl]-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxamide
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCCCCCCCN)C)C)O
Canonical_SMILES	NCCCCCCCCCCCCNCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C
InChI	1/C32H55N3O2/c1-31-19-13-20-32(2,29(31)18-16-26-15-17-27(36)25-28(26)31)30(37)35-24-14-23-34-22-12-10-8-6-4-3-5-7-9-11-21-33/h15,17,25,29,34,36H,3-14,16,18-24,33H2,1-2H3,(H,35,37)/f/h35H
InChI_3D	1S/C32H55N3O2/c1-31-19-13-20-32(2,29(31)18-16-26-15-17-27(36)25-28(26)31)30(37)35-24-14-23-34-22-12-10-8-6-4-3-5-7-9-11-21-33/h15,17,25,29,34,36H,3-14,16,18-24,33H2,1-2H3,(H,35,37)/t29-,31-,32+/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,21,22,23,24,25,26,27,10,28,1,8,2,9,11,12,29,30,32,31,3,4,6,5,13,7,14,15,33,35,34,37,36/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;;s18;s18;s19;s20;s21;s22;s23;s24;s25;;s26;s27;s28;s28;s29;s7s31;s30s32;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;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;s35;s37;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;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;15.4737,-.7213,0;14.7092,-.0766,0;16.2382,-1.3659,0;13.9447,.568,0;17.0027,-2.0106,0;13.1803,1.2127,0;17.7671,-2.6552,0;12.4158,1.8573,0;18.5316,-3.2999,0;11.6513,2.502,0;8.2413,3.1118,0;19.2961,-3.9445,0;10.8868,3.1466,0;7.3008,2.7721,0;9.1818,3.4515,0;20.0606,-4.5892,0;6.3603,2.4323,0;10.1223,3.7913,0;6.9487,.8033,0;-.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;15.1514,-1.1035,0;15.796,-.339,0;14.3869,-.4589,0;15.0315,.3056,0;15.9159,-1.7482,0;16.5605,-.9837,0;13.6224,.1858,0;14.2671,.9503,0;16.6803,-2.3928,0;17.325,-1.6283,0;12.8579,.8304,0;13.5026,1.5949,0;17.4448,-3.0375,0;18.0895,-2.273,0;12.0935,1.4751,0;12.7381,2.2396,0;18.2093,-3.6821,0;18.8539,-2.9176,0;11.329,2.1197,0;11.9736,2.8842,0;8.0714,3.582,0;8.4112,2.6415,0;18.9738,-4.3268,0;19.6184,-3.5623,0;10.5645,2.7644,0;11.2091,3.5288,0;7.4706,2.3018,0;7.1309,3.2423,0;9.012,3.9218,0;9.3517,2.9813,0;19.9726,-5.0814,0;20.5308,-4.4193,0;5.978,2.7546,0;10.2104,4.2834,0;.2396,-2.1711,0;
Duplicates	CHEMBL5188706_m1_p0;CHEMBL5221791_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188706_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188706_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188706_m1_p0.sdf