CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100911_p7 (960)

Formula C₂₇H₄₀N₃O₂

MW 438.63

InChIKey ZVRPBAYLTRVIMH-UKGRPPSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.8182

PSA 60.77

MR 136.404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.84037

PM7_Total_Energy_ev -5000.086

PM7_Electronic_Energy_ev -51494.25697

PM7_Dipole_Debye 21.01575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.764

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 450.85

PM7_COSMO_Volue_cubic_ang 574.95

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 10.764

PM7_Energy_Gap_ev 7.186

PM7_Global_Hardness_ev 3.593

PM7_Global_Softness_ev 0.27831895352073477

PM7_Chemical_Potential_ev -7.171

PM7_Electronigativity_ev 7.171

PM7_Back_Donation_Energy_ev -0.89825

PM7_Electrophilicity_ev 7.1560313108822715

OPENEYE_Name (4~{a}~{R},6~{S},8~{a}~{S})-6-ethyl-8~{a}-(3-hydroxyphenyl)-~{N},~{N}-diisopropyl-3-methyl-1,4,4~{a},5,6,7,8,9-octahydropyrrolo[2,3-g]isoquinolin-6-ium-2-carboxamide

SMILES c1cc(cc(c1)O)C23Cc4c(c(c([nH]4)C(=O)N(C(C)C)C(C)C)C)CC2C[NH+](CC3)CC

Canonical_SMILES CC[N@H+]1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c(c1C)C(=O)N(C(C)C)C(C)C)c1cccc(c1)O

InChI 1/C27H39N3O2/c1-7-29-12-11-27(20-9-8-10-22(31)13-20)15-24-23(14-21(27)16-29)19(6)25(28-24)26(32)30(17(2)3)18(4)5/h8-10,13,17-18,21,28,31H,7,11-12,14-16H2,1-6H3/p+1/fC27H40N3O2/h29H/q+1

InChI_3D 1S/C27H39N3O2/c1-7-29-12-11-27(20-9-8-10-22(31)13-20)15-24-23(14-21(27)16-29)19(6)25(28-24)26(32)30(17(2)3)18(4)5/h8-10,13,17-18,21,28,31H,7,11-12,14-16H2,1-6H3/p+1/t21-,27+/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,19,25,1,2,3,14,15,4,12,13,16,26,27,7,5,17,8,6,10,9,11,18,28,29,30,32,31/E:(2,3,4,5)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;;;s20;s21s22;s23s24;s9s10;s15s16s25;s11s26s27;d11;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s32;s29;/rC:.8657,3.2512,0;.8701,2.2512,0;1.7354,3.7552,0;2.6053,2.254,0;1.7355,1.75,0;3.4722,-1.0081,0;4.4307,-1.3199,0;2.6096,3.2591,0;5.0234,-.5047,0;3.4726,-.0003,0;6.0234,-.505,0;2.6037,-1.5046,0;2.6012,.5067,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;4.7394,-2.2711,0;-.9357,-3.5916,0;8.5237,.3602,0;7.5234,-.6395,0;5.5243,2.0932,0;6.8902,1.7267,0;-.5954,-2.6513,0;7.5237,.3605,0;6.024,1.227,0;4.4313,.3108,0;0,-1.0057,0;6.5237,.3608,0;6.5231,-1.3712,0;3.4749,3.7604,0;.4319,3.4999,0;.4375,2.0005,0;1.7332,4.2552,0;3.0379,2.0034,0;2.9242,-1.8884,0;2.2821,-1.8874,0;2.2787,.8888,0;2.9227,.8897,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;1.3043,-.7552,0;5.215,-2.1167,0;4.2638,-2.4254,0;4.8937,-2.7466,0;-.4655,-3.7618,0;-1.4058,-3.4215,0;-1.1058,-4.0618,0;8.5235,-.1398,0;8.5238,.8602,0;9.0237,.36,0;7.0234,-.6393,0;8.0234,-.6397,0;7.5232,-1.1395,0;5.9573,2.3431,0;5.0912,1.8434,0;5.2744,2.5263,0;7.14,1.2936,0;6.6403,2.1598,0;7.3233,1.9766,0;-1.0656,-2.4812,0;-.1253,-2.8214,0;7.5238,.8605,0;5.5909,.9772,0;4.586,.7863,0;3.4741,4.2604,0;-.4925,-.9193,0;

Duplicates CHEMBL100911_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100911_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100911_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100911_p7.sdf

Formula	C₂₇H₄₀N₃O₂
MW	438.63
InChIKey	ZVRPBAYLTRVIMH-UKGRPPSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.8182
PSA	60.77
MR	136.404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.84037
PM7_Total_Energy_ev	-5000.086
PM7_Electronic_Energy_ev	-51494.25697
PM7_Dipole_Debye	21.01575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.764
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	450.85
PM7_COSMO_Volue_cubic_ang	574.95
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	10.764
PM7_Energy_Gap_ev	7.186
PM7_Global_Hardness_ev	3.593
PM7_Global_Softness_ev	0.27831895352073477
PM7_Chemical_Potential_ev	-7.171
PM7_Electronigativity_ev	7.171
PM7_Back_Donation_Energy_ev	-0.89825
PM7_Electrophilicity_ev	7.1560313108822715
OPENEYE_Name	(4~{a}~{R},6~{S},8~{a}~{S})-6-ethyl-8~{a}-(3-hydroxyphenyl)-~{N},~{N}-diisopropyl-3-methyl-1,4,4~{a},5,6,7,8,9-octahydropyrrolo[2,3-g]isoquinolin-6-ium-2-carboxamide
SMILES	c1cc(cc(c1)O)C23Cc4c(c(c([nH]4)C(=O)N(C(C)C)C(C)C)C)CC2C[NH+](CC3)CC
Canonical_SMILES	CC[N@H+]1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c(c1C)C(=O)N(C(C)C)C(C)C)c1cccc(c1)O
InChI	1/C27H39N3O2/c1-7-29-12-11-27(20-9-8-10-22(31)13-20)15-24-23(14-21(27)16-29)19(6)25(28-24)26(32)30(17(2)3)18(4)5/h8-10,13,17-18,21,28,31H,7,11-12,14-16H2,1-6H3/p+1/fC27H40N3O2/h29H/q+1
InChI_3D	1S/C27H39N3O2/c1-7-29-12-11-27(20-9-8-10-22(31)13-20)15-24-23(14-21(27)16-29)19(6)25(28-24)26(32)30(17(2)3)18(4)5/h8-10,13,17-18,21,28,31H,7,11-12,14-16H2,1-6H3/p+1/t21-,27+/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,19,25,1,2,3,14,15,4,12,13,16,26,27,7,5,17,8,6,10,9,11,18,28,29,30,32,31/E:(2,3,4,5)(17,18)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;;;s20;s21s22;s23s24;s9s10;s15s16s25;s11s26s27;d11;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s32;s29;/rC:.8657,3.2512,0;.8701,2.2512,0;1.7354,3.7552,0;2.6053,2.254,0;1.7355,1.75,0;3.4722,-1.0081,0;4.4307,-1.3199,0;2.6096,3.2591,0;5.0234,-.5047,0;3.4726,-.0003,0;6.0234,-.505,0;2.6037,-1.5046,0;2.6012,.5067,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;4.7394,-2.2711,0;-.9357,-3.5916,0;8.5237,.3602,0;7.5234,-.6395,0;5.5243,2.0932,0;6.8902,1.7267,0;-.5954,-2.6513,0;7.5237,.3605,0;6.024,1.227,0;4.4313,.3108,0;0,-1.0057,0;6.5237,.3608,0;6.5231,-1.3712,0;3.4749,3.7604,0;.4319,3.4999,0;.4375,2.0005,0;1.7332,4.2552,0;3.0379,2.0034,0;2.9242,-1.8884,0;2.2821,-1.8874,0;2.2787,.8888,0;2.9227,.8897,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;1.3043,-.7552,0;5.215,-2.1167,0;4.2638,-2.4254,0;4.8937,-2.7466,0;-.4655,-3.7618,0;-1.4058,-3.4215,0;-1.1058,-4.0618,0;8.5235,-.1398,0;8.5238,.8602,0;9.0237,.36,0;7.0234,-.6393,0;8.0234,-.6397,0;7.5232,-1.1395,0;5.9573,2.3431,0;5.0912,1.8434,0;5.2744,2.5263,0;7.14,1.2936,0;6.6403,2.1598,0;7.3233,1.9766,0;-1.0656,-2.4812,0;-.1253,-2.8214,0;7.5238,.8605,0;5.5909,.9772,0;4.586,.7863,0;3.4741,4.2604,0;-.4925,-.9193,0;
Duplicates	CHEMBL100911_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100911_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100911_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100911_p7.sdf